A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

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The Temperature Dependence of Relaxation Mechanisms in Amorphous Polymers and Other Glass-forming Liquids

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COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

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Constant pressure molecular dynamics algorithms

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Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

Michele Parrinello, A. Rahman · Physical Review Letters · 1980 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +8